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Compound Detail

CHEMBL500852

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CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500852
Phase Preclinical
Structure Type MOL
InChI Key TYLVGQKNNUHXIP-DIYBZAJCSA-N
9
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

811.9
MW (Da)
3.16
ALogP
13
HBA
5
HBD
215.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C45H49NO13
MW 811.88
Aromatic Rings 3
Heavy Atoms 59
NP-Likeness 1.87

Activity Summary

IC50 12 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 10.07 10.07 0.1 1
A549
CHEMBL392
 IC50 7.96 7.96 11.0 1
MCF7
CHEMBL387
 IC50 7.92 7.92 12.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.62 5.6525 24.0 4
A2780
CHEMBL614004
 IC50 7.52 7.52 30.0 1
SW480
CHEMBL612544
 IC50 7.23 7.23 59.0 1
HepG2
CHEMBL395
 IC50 7.02 7.02 95.0 1
ADMET
CHEMBL612558
 IC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 4.31 4.31 48800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.085 nM 10.07 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 28240909
A549 IC50 = 11.0 nM 7.96 Antiproliferative activity against human A549 cells assessed as growth inhibitio... 25682561
MCF7 IC50 = 12.0 nM 7.92 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 25682561
NON-PROTEIN TARGET IC50 = 24.0 nM 7.62 Antiproliferative activity against human A549/CDDP cells assessed as growth inhi... 25682561
A2780 IC50 = 30.0 nM 7.52 Antiproliferative activity against human A2780 cells assessed as growth inhibiti... 25682561
SW480 IC50 = 59.0 nM 7.23 Antiproliferative activity against human SW480 cells assessed as growth inhibiti... 25682561
HepG2 IC50 = 95.0 nM 7.02 Antiproliferative activity against human HepG2 cells assessed as growth inhibiti... 25682561
ADMET IC50 = 2200.0 nM 5.66 Antiproliferative activity against mouse NIH/3T3 cells assessed as growth inhibi... 25682561
NON-PROTEIN TARGET IC50 = 7200.0 nM 5.14 Antiproliferative activity against human A2780/TAX cells assessed as growth inhi... 25682561
NON-PROTEIN TARGET IC50 = 11000.0 nM 4.96 Antiproliferative activity against human HCT8/VCT cells assessed as growth inhib... 25682561
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Antiproliferative activity against human HCT8 cells assessed as growth inhibitio... 25682561
Unchecked IC50 = 48800.0 nM 4.31 Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alp... 28240909

Literature References

PubMed DOI Target Context # Activities
25682561 10.1016/j.bmcl.2015.01.056 NON-PROTEIN TARGET 5
14987066 10.1021/np030346y KB 1
7264680 10.1021/np50015a013 KB 1
25682561 10.1016/j.bmcl.2015.01.056 MCF7 1
25682561 10.1016/j.bmcl.2015.01.056 SW480 1
25682561 10.1016/j.bmcl.2015.01.056 A549 1
25682561 10.1016/j.bmcl.2015.01.056 HepG2 1
25682561 10.1016/j.bmcl.2015.01.056 A2780 1
25682561 10.1016/j.bmcl.2015.01.056 ADMET 1
28240909 10.1021/acs.jnatprod.7b00006 Unchecked 1
28240909 10.1021/acs.jnatprod.7b00006 HeLa 1

Data from ChEMBL 36 via Core Engine